8-methyl-11-(1-piperidin-4-ylethyl)-1,4,5,5a,6,7,8,8a,9,12,12a,12b-dodecahydrocyclohepta[a][3]benzazepine

C23H38N2 — CID 155358478

IUPAC8-methyl-11-(1-piperidin-4-ylethyl)-1,4,5,5a,6,7,8,8a,9,12,12a,12b-dodecahydrocyclohepta[a][3]benzazepine
SMILESCC1CNC2CCC=CCC2C2CC(C(C)C3CCNCC3)=CCC12
InChIInChI=1S/C23H38N2/c1-16-15-25-23-7-5-3-4-6-21(23)22-14-19(8-9-20(16)22)17(2)18-10-12-24-13-11-18/h3-4,8,16-18,20-25H,5-7,9-15H2,1-2H3
InChIKeyJPUOCZVGIQGYGA-UHFFFAOYSA-N
MW342.57 g/mol
LogP4.54
Rot. Bonds2

About 8-methyl-11-(1-piperidin-4-ylethyl)-1,4,5,5a,6,7,8,8a,9,12,12a,12b-dodecahydrocyclohepta[a][3]benzazepine

8-methyl-11-(1-piperidin-4-ylethyl)-1,4,5,5a,6,7,8,8a,9,12,12a,12b-dodecahydrocyclohepta[a][3]benzazepine (PubChem CID 155358478) has the molecular formula C23H38N2 and a molecular weight of 342.57 g/mol. Its IUPAC name is 8-methyl-11-(1-piperidin-4-ylethyl)-1,4,5,5a,6,7,8,8a,9,12,12a,12b-dodecahydrocyclohepta[a][3]benzazepine.

Molecular Properties

Compound Name8-methyl-11-(1-piperidin-4-ylethyl)-1,4,5,5a,6,7,8,8a,9,12,12a,12b-dodecahydrocyclohepta[a][3]benzazepine
PubChem CID155358478
Molecular FormulaC23H38N2
Molecular Weight342.57 g/mol
Exact Mass342.30
IUPAC Name8-methyl-11-(1-piperidin-4-ylethyl)-1,4,5,5a,6,7,8,8a,9,12,12a,12b-dodecahydrocyclohepta[a][3]benzazepine
SMILESCC1CNC2CCC=CCC2C2CC(C(C)C3CCNCC3)=CCC12
InChIInChI=1S/C23H38N2/c1-16-15-25-23-7-5-3-4-6-21(23)22-14-19(8-9-20(16)22)17(2)18-10-12-24-13-11-18/h3-4,8,16-18,20-25H,5-7,9-15H2,1-2H3
InChIKeyJPUOCZVGIQGYGA-UHFFFAOYSA-N
XLogP4.54
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.57
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-11-(1-piperidin-4-ylethyl)-1,4,5,5a,6,7,8,8a,9,12,12a,12b-dodecahydrocyclohepta[a][3]benzazepine?
The IUPAC name of 8-methyl-11-(1-piperidin-4-ylethyl)-1,4,5,5a,6,7,8,8a,9,12,12a,12b-dodecahydrocyclohepta[a][3]benzazepine (CID 155358478) is 8-methyl-11-(1-piperidin-4-ylethyl)-1,4,5,5a,6,7,8,8a,9,12,12a,12b-dodecahydrocyclohepta[a][3]benzazepine.
What is the SMILES notation for 8-methyl-11-(1-piperidin-4-ylethyl)-1,4,5,5a,6,7,8,8a,9,12,12a,12b-dodecahydrocyclohepta[a][3]benzazepine?
The canonical SMILES for 8-methyl-11-(1-piperidin-4-ylethyl)-1,4,5,5a,6,7,8,8a,9,12,12a,12b-dodecahydrocyclohepta[a][3]benzazepine is CC1CNC2CCC=CCC2C2CC(C(C)C3CCNCC3)=CCC12.
What is the InChIKey of 8-methyl-11-(1-piperidin-4-ylethyl)-1,4,5,5a,6,7,8,8a,9,12,12a,12b-dodecahydrocyclohepta[a][3]benzazepine?
The InChIKey is JPUOCZVGIQGYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2/c1-16-15-25-23-7-5-3-4-6-21(23)22-14-19(8-9-20(16)22)17(2)18-10-12-24-13-11-18/h3-4,8,16-18,20-25H,5-7,9-15H2,1-2H3.
What are the key properties of 8-methyl-11-(1-piperidin-4-ylethyl)-1,4,5,5a,6,7,8,8a,9,12,12a,12b-dodecahydrocyclohepta[a][3]benzazepine?
8-methyl-11-(1-piperidin-4-ylethyl)-1,4,5,5a,6,7,8,8a,9,12,12a,12b-dodecahydrocyclohepta[a][3]benzazepine has a molecular weight of 342.57 g/mol, XLogP of 4.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-11-(1-piperidin-4-ylethyl)-1,4,5,5a,6,7,8,8a,9,12,12a,12b-dodecahydrocyclohepta[a][3]benzazepine is sourced from PubChem (CID 155358478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).